2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid

C22H31IN4O5 — CID 146421600

IUPAC2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCOCn1c(I)c(C)c2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(C(=O)O)cnc21
InChIInChI=1S/C22H31IN4O5/c1-12-16-17(15(20(28)29)10-24-19(16)27(11-31-5)18(12)23)25-13-6-8-14(9-7-13)26-21(30)32-22(2,3)4/h10,13-14H,6-9,11H2,1-5H3,(H,24,25)(H,26,30)(H,28,29)
InChIKeyYEDLMJUJLCZYIU-UHFFFAOYSA-N
MW558.42 g/mol
LogP4.50
Rot. Bonds6

About 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid

2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 146421600) has the molecular formula C22H31IN4O5 and a molecular weight of 558.42 g/mol. Its IUPAC name is 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID146421600
Molecular FormulaC22H31IN4O5
Molecular Weight558.42 g/mol
Exact Mass558.13
IUPAC Name2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCOCn1c(I)c(C)c2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(C(=O)O)cnc21
InChIInChI=1S/C22H31IN4O5/c1-12-16-17(15(20(28)29)10-24-19(16)27(11-31-5)18(12)23)25-13-6-8-14(9-7-13)26-21(30)32-22(2,3)4/h10,13-14H,6-9,11H2,1-5H3,(H,24,25)(H,26,30)(H,28,29)
InChIKeyYEDLMJUJLCZYIU-UHFFFAOYSA-N
XLogP4.50
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.42
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 86607284
methyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazine-2-carboxylate
CID 67218078
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526
tert-butyl N-[4-(3-bromo-2-methylanilino)cyclohexyl]carbamate
CID 107629945
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 146421600) is 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid is COCn1c(I)c(C)c2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(C(=O)O)cnc21.
What is the InChIKey of 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is YEDLMJUJLCZYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31IN4O5/c1-12-16-17(15(20(28)29)10-24-19(16)27(11-31-5)18(12)23)25-13-6-8-14(9-7-13)26-21(30)32-22(2,3)4/h10,13-14H,6-9,11H2,1-5H3,(H,24,25)(H,26,30)(H,28,29).
What are the key properties of 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid?
2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 558.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 146421600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).